5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid

C19H16ClF3N4O3 — CID 147820591

IUPAC5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1noc2cccc(C(F)(F)F)c12
InChIInChI=1S/C19H16ClF3N4O3/c1-10-9-26(16-13(20)7-11(8-24-16)18(28)29)5-6-27(10)17-15-12(19(21,22)23)3-2-4-14(15)30-25-17/h2-4,7-8,10H,5-6,9H2,1H3,(H,28,29)/t10-/m0/s1
InChIKeyHPDWFQBEBQBSSC-JTQLQIEISA-N
MW440.81 g/mol
LogP4.31
Rot. Bonds3

About 5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 147820591) has the molecular formula C19H16ClF3N4O3 and a molecular weight of 440.81 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID147820591
Molecular FormulaC19H16ClF3N4O3
Molecular Weight440.81 g/mol
Exact Mass440.09
IUPAC Name5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1noc2cccc(C(F)(F)F)c12
InChIInChI=1S/C19H16ClF3N4O3/c1-10-9-26(16-13(20)7-11(8-24-16)18(28)29)5-6-27(10)17-15-12(19(21,22)23)3-2-4-14(15)30-25-17/h2-4,7-8,10H,5-6,9H2,1H3,(H,28,29)/t10-/m0/s1
InChIKeyHPDWFQBEBQBSSC-JTQLQIEISA-N
XLogP4.31
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 147820591) is 5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid is C[C@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1noc2cccc(C(F)(F)F)c12.
What is the InChIKey of 5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is HPDWFQBEBQBSSC-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16ClF3N4O3/c1-10-9-26(16-13(20)7-11(8-24-16)18(28)29)5-6-27(10)17-15-12(19(21,22)23)3-2-4-14(15)30-25-17/h2-4,7-8,10H,5-6,9H2,1H3,(H,28,29)/t10-/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 440.81 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-3-methyl-4-[4-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 147820591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).